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All results from a given calculation for FONO (Nitrosyl hypofluorite)

using model chemistry: M06-2X/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at M06-2X/aug-cc-pVTZ
 hartrees
Energy at 0K-304.832311
Energy at 298.15K-304.834094
HF Energy-304.832311
Nuclear repulsion energy120.038870
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at M06-2X/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1859 1776 203.57      
2 A' 1069 1021 16.10      
3 A' 875 836 48.32      
4 A' 580 554 180.76      
5 A' 341 326 0.88      
6 A" 402 384 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 2562.7 cm-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 2449.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at M06-2X/aug-cc-pVTZ
ABC
0.76120 0.25629 0.19174

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.277 0.347 0.000
O2 0.000 0.900 0.000
N3 -0.981 -0.114 0.000
O4 -0.579 -1.191 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.39172.30482.4108
O21.39171.41092.1697
N32.30481.41091.1495
O42.41082.16971.1495

picture of Nitrosyl hypofluorite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 N3 110.646 O2 N3 O4 115.483
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.174      
2 O 0.053      
3 N 0.318      
4 O -0.197      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.584 -0.063 0.000 0.588
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.247 -0.094 0.000
y -0.094 -21.805 0.000
z 0.000 0.000 -19.886
Traceless
 xyz
x -0.401 -0.094 0.000
y -0.094 -1.239 0.000
z 0.000 0.000 1.640
Polar
3z2-r23.280
x2-y20.558
xy-0.094
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.858 0.459 0.000
y 0.459 3.838 0.000
z 0.000 0.000 2.151


<r2> (average value of r2) Å2
<r2> 56.207
(<r2>)1/2 7.497